Laplace-transformed atomic orbital-based Møller–Plesset perturbation theory for relativistic two-component Hamiltonians

Helmich‐Paris, Benjamin; Repiský, Michal; Visscher, Lucas

doi:10.1063/1.4955106

Cited by 10 publications

(8 citation statements)

References 51 publications

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“…Both implementations use the conventional MP2 approach; a more efficient Cholesky-decomposed density matrix implementation was developed by Helmich-Paris. 62 In this approach, the quaternion formalism, which has been developed in earlier works, 63 was used to reduce the number of operations. A production implementation along these lines is planned for the 2020 release.…”

Section: Correlation Methodsmentioning

confidence: 99%

The DIRAC code for relativistic molecular calculations

Saue

Bast

Gomes

et al. 2020

The Journal of Chemical Physics

Self Cite

286

218

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Section: Correlation Methodsmentioning

confidence: 99%

The DIRAC code for relativistic molecular calculations

Saue

Bast

Gomes

et al. 2020

The Journal of Chemical Physics

Self Cite

286

218

View full text Add to dashboard Cite

show abstract

“…Both implementations use the conventional MP2 approach; a more efficient Cholesky-decomposed density matrix implementation was developed by Helmich-Paris. 57 In this approach, the quaternion formalism, which has been developed in earlier works, 58 was used to reduce the number of operations. A production implementation along these lines is planned for the 2020 release.…”

Section: Correlation Methodsmentioning

confidence: 99%

The DIRAC code for relativistic molecular calculations

Saue,

Bast,

Gomes

et al. 2020

Preprint

Self Cite

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DIRAC is a freely distributed general-purpose program system for 1-, 2-and 4component relativistic molecular calculations at the level of Hartree-Fock, Kohn-Sham (including range-separated theory), multiconfigurational self-consistent-field, multireference configuration interaction, coupled cluster and electron propagator theory. At the self-consistent-field level a highly original scheme, based on quaternion algebra, is implemented for the treatment of both spatial and time reversal symmetry. DIRAC features a very general module for the calculation of molecular properties that to a large extent may be defined by the user and further analyzed through a powerful visualization module. It allows the inclusion of environmental effects through three different classes of increasingly sophisticated embedding approaches: the implicit solvation polarizable continuum model, the explicit polarizable embedding, and frozen density embedding models. DIRAC was one of the earliest codes for relativistic molecular calculations and remains a reference in its field.

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“…The computation becomes more demanding for the relativistic coupled cluster calculation on heavy elements due to the increase in the number of electrons, larger dimension of the basis set and and the switch from real to complex algebra. Attempts have been made to reduce the computational cost of the relativistic calculation by using density fitting approximation for the two electron integrals 13 , or Laplace transform techniques 14 . However, practical implementations has only been achieved for second order Møller-Plesset perturbation theory.…”

Section: Introductionmentioning

confidence: 99%

A lower scaling four-component relativistic coupled cluster method based on natural spinors

Chamoli,

Surjuse,

Nayak

et al. 2022

Preprint

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We present the theory, implementation, and benchmark results for a frozen natural spinors-based lower scaling four-component relativistic coupled cluster method. The natural spinors are obtained by diagonalizing the one-body reduced density matrix from a relativistic MP2 calculation based on four-component Dirac-Coulomb Hamiltonian. The correlation energy in the coupled cluster method converges more rapidly with respect to the size of the virtual space in the frozen natural spinor basis than that observed in the standard canonical spinors obtained from the Dirac-Hartree-Fock calculation. The convergence of properties is not smooth in the frozen natural spinor basis. However, the inclusion of the perturbative correction smoothens the convergence of the properties with respect to the size of the virtual space in the frozen natural spinor basis and greatly reduces the truncation errors for both energy and properties calculations. The accuracy of the frozen natural spinor based coupled cluster methods can be controlled by a single threshold and is a black box to use.

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Laplace-transformed atomic orbital-based Møller–Plesset perturbation theory for relativistic two-component Hamiltonians

Cited by 10 publications

References 51 publications

The DIRAC code for relativistic molecular calculations

The DIRAC code for relativistic molecular calculations

The DIRAC code for relativistic molecular calculations

A lower scaling four-component relativistic coupled cluster method based on natural spinors

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